Tailoring ferromagnetic chalcopyrites

TL;DR

This study uses first-principles calculations to analyze 64 Mn-doped chalcopyrites, revealing complex magnetic property variations and identifying new promising ferromagnetic semiconductor candidates.

Contribution

It provides a systematic theoretical exploration of magnetic and electronic properties in Mn-doped chalcopyrites, uncovering relationships beyond existing models and proposing new stable ferromagnetic materials.

Findings

Magnetic properties vary across materials in ways not explained by current models.

Identified several new stable chalcopyrites with potential for ferromagnetism.

Demonstrated the complexity of tailoring magnetic properties in semiconductors.

Abstract

If magnetic semiconductors are ever to find wide application in real spintronic devices, their magnetic and electronic properties will require tailoring in much the same way that band gaps are engineered in conventional semiconductors. Unfortunately, no systematic understanding yet exists of how, or even whether, properties such as Curie temperatures and band gaps are related in magnetic semiconductors. Here we explore theoretically these and other relationships within 64 members of a single materials class, the Mn-doped II-IV-V2 chalcopyrites, three of which are already known experimentally to be ferromagnetic semiconductors. Our first-principles results reveal a variation of magnetic properties across different materials that cannot be explained by either of the two dominant models of ferromagnetism in semiconductors. Based on our results for structural, electronic, and magnetic properties, we identify a small number of new stable chalcopyrites with excellent prospects for ferromagnetism.